N-(1-{7-[(2-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide

• ChemBase编号: 380833
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(n2c(nn1)CCN(Cc1c(OC)cccc1)CC2)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: COc1ccccc1CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C22H31N5O3/c1-16(23-22(28)17-8-13-30-14-9-17)21-25-24-20-7-10-26(11-12-27(20)21)15-18-5-3-4-6-19(18)29-2/h3-6,16-17H,7-15H2,1-2H3,(H,23,28)
• InChIKey: OPNLLMKCRNPEMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide
• IUPAC传统名: N-(1-{7-[(2-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide
• 别名: N-{1-[7-(2-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.791406
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4268031
• LogD (pH = 7.4): 0.283786
• Log P: 0.7724046
• 摩尔折射率: 116.2904 cm^3
• 极化性: 44.137352 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.76
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5